3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C20H19F4N3O — CID 134540512

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(c2cc(C(F)(F)F)ccc2F)CN(c2ccccc2)C12CCNCC2
InChIInChI=1S/C20H19F4N3O/c21-16-7-6-14(20(22,23)24)12-17(16)26-13-27(15-4-2-1-3-5-15)19(18(26)28)8-10-25-11-9-19/h1-7,12,25H,8-11,13H2
InChIKeyUXVVVGWLORJAHT-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.78
Rot. Bonds2

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 134540512) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID134540512
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(c2cc(C(F)(F)F)ccc2F)CN(c2ccccc2)C12CCNCC2
InChIInChI=1S/C20H19F4N3O/c21-16-7-6-14(20(22,23)24)12-17(16)26-13-27(15-4-2-1-3-5-15)19(18(26)28)8-10-25-11-9-19/h1-7,12,25H,8-11,13H2
InChIKeyUXVVVGWLORJAHT-UHFFFAOYSA-N
XLogP3.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 134540512) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(c2cc(C(F)(F)F)ccc2F)CN(c2ccccc2)C12CCNCC2.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is UXVVVGWLORJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O/c21-16-7-6-14(20(22,23)24)12-17(16)26-13-27(15-4-2-1-3-5-15)19(18(26)28)8-10-25-11-9-19/h1-7,12,25H,8-11,13H2.
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 393.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 134540512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).